Name

Unix Synopsis

Description

cmr takes TDTs (THOR Data Trees) as input, estimates molar
refractivity for the molecule, adds a cmr datatype to the datatree,
then writes the TDT to its output.

The cmr datatype has 3 fields: CR<result;errlev;version>.

cmr writes to standard output if second argument is missing. cmr
reads from standard input if no arguments are given.

cmrtalk is usually invoked as a program object (see
dt_alloc_program(3)), and uses the "talk" protocol for input/output.

(Note: cmr(1) and cmrtalk(1) are actually linked to the same executable
file. The program looks at its own name to decide what to do.
"Talk" behavior can be forced via "cmr -PIPETALK TRUE".)

If a valid estimate of the molar refractivity can't be made, cmr
copies the input TDT to its output unaltered.

Options

The cmrtalk(1) program takes no command-line options.
The following apply to cmr(1):

-HELP [TRUE|FALSE]

Displays command line summary and halts.

-PCMODELS_ERRORTEXT [TRUE|FALSE]

Displays English translations of all possible cmr
errors as a TDT list of indirect-references. Format
is: $I<-{errorlevel}R;{translation}>|

-PCMODELS_ERRORWORST [ERROR_VALUE]

For TDT output, suppresses any output above the
given ERROR_LEVEL threshold. The default is '999',
eg. all results are shown.

-PCMODELS_VERSION [TRUE|FALSE]

Displays the version number of the cmr program and the
version of the Biobyte algorithm.

Return Value

Returns 0 to its environment if the program initializes correctly. Returns
1 if initialization fails, e.g. an invalid option or a file that can't be
opened. Note that zero is returned even if no logP values are computed or
errors are encountered during the computation for particular structures.